USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 294 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 8 SER OG : rot 180:sc= 0.0127 USER MOD Set 1.2: B 9 SER OG : rot 180:sc= 0.111 USER MOD Single : A 5 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.3!) USER MOD Single : A 8 THR OG1 : rot -63:sc= 0.216 USER MOD Single : A 9 SER OG : rot -54:sc= -0.0924! USER MOD Single : A 12 SER OG : rot 180:sc=1.34e-05 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.23 K(o=-0.23,f=-1.3) USER MOD Single : A 18 ASN : amide:sc= -0.0397 X(o=-0.04,f=-0.12) USER MOD Single : A 19 TYR OH : rot -171:sc= 1.42 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 16:sc= 0.0803 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.517 1.304 2.784 1.00 0.00 N ATOM 11 CA ILE A 2 -5.193 1.735 3.313 1.00 0.00 C ATOM 12 C ILE A 2 -4.437 2.499 2.228 1.00 0.00 C ATOM 13 O ILE A 2 -3.587 3.321 2.508 1.00 0.00 O ATOM 14 CB ILE A 2 -4.383 0.507 3.729 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.994 0.949 4.195 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.244 -0.439 2.535 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.133 1.877 5.404 1.00 0.00 C ATOM 0 HA ILE A 2 -5.341 2.381 4.178 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.893 -0.008 4.543 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.393 0.079 4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.474 1.463 3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.667 -1.315 2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.233 -0.752 2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.733 0.075 1.721 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.144 2.192 5.736 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.718 2.753 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.636 1.348 6.213 1.00 0.00 H new ATOM 29 N VAL A 3 -4.742 2.233 0.991 1.00 0.00 N ATOM 30 CA VAL A 3 -4.051 2.938 -0.117 1.00 0.00 C ATOM 31 C VAL A 3 -4.400 4.427 -0.073 1.00 0.00 C ATOM 32 O VAL A 3 -3.822 5.228 -0.782 1.00 0.00 O ATOM 33 CB VAL A 3 -4.497 2.348 -1.456 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.980 0.914 -1.581 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.026 2.348 -1.526 1.00 0.00 C ATOM 0 H VAL A 3 -5.445 1.553 0.700 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.973 2.815 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.094 2.949 -2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.298 0.494 -2.535 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.891 0.914 -1.530 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.382 0.310 -0.767 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.347 1.928 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.428 1.746 -0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.394 3.370 -1.438 1.00 0.00 H new ATOM 45 N GLU A 4 -5.345 4.800 0.750 1.00 0.00 N ATOM 46 CA GLU A 4 -5.744 6.233 0.848 1.00 0.00 C ATOM 47 C GLU A 4 -4.503 7.125 0.768 1.00 0.00 C ATOM 48 O GLU A 4 -4.488 8.119 0.071 1.00 0.00 O ATOM 49 CB GLU A 4 -6.454 6.470 2.182 1.00 0.00 C ATOM 50 CG GLU A 4 -7.856 7.023 1.923 1.00 0.00 C ATOM 51 CD GLU A 4 -8.380 7.700 3.190 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.198 7.136 4.258 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.955 8.770 3.073 1.00 0.00 O ATOM 0 H GLU A 4 -5.860 4.168 1.362 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.415 6.477 0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.517 5.538 2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.882 7.170 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.830 7.738 1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.527 6.217 1.625 1.00 0.00 H new ATOM 60 N GLN A 5 -3.461 6.780 1.473 1.00 0.00 N ATOM 61 CA GLN A 5 -2.229 7.615 1.430 1.00 0.00 C ATOM 62 C GLN A 5 -1.607 7.532 0.037 1.00 0.00 C ATOM 63 O GLN A 5 -1.568 8.505 -0.687 1.00 0.00 O ATOM 64 CB GLN A 5 -1.228 7.114 2.473 1.00 0.00 C ATOM 65 CG GLN A 5 -1.520 7.775 3.821 1.00 0.00 C ATOM 66 CD GLN A 5 -0.306 7.619 4.738 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.821 7.666 4.287 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.488 7.433 6.017 1.00 0.00 N ATOM 0 H GLN A 5 -3.410 5.958 2.075 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.486 8.651 1.651 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.295 6.030 2.566 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.211 7.344 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.748 8.831 3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.397 7.318 4.280 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.434 7.393 6.397 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.315 7.327 6.636 1.00 0.00 H new ATOM 77 N CYS A 6 -1.129 6.383 -0.359 1.00 0.00 N ATOM 78 CA CYS A 6 -0.531 6.277 -1.715 1.00 0.00 C ATOM 79 C CYS A 6 -1.488 6.921 -2.709 1.00 0.00 C ATOM 80 O CYS A 6 -1.202 7.952 -3.284 1.00 0.00 O ATOM 81 CB CYS A 6 -0.321 4.806 -2.075 1.00 0.00 C ATOM 82 SG CYS A 6 0.552 3.971 -0.727 1.00 0.00 S ATOM 0 H CYS A 6 -1.127 5.525 0.192 1.00 0.00 H new ATOM 0 HA CYS A 6 0.434 6.782 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.282 4.324 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.252 4.725 -2.998 1.00 0.00 H new ATOM 87 N CYS A 7 -2.629 6.321 -2.893 1.00 0.00 N ATOM 88 CA CYS A 7 -3.640 6.885 -3.831 1.00 0.00 C ATOM 89 C CYS A 7 -3.655 8.411 -3.695 1.00 0.00 C ATOM 90 O CYS A 7 -3.471 9.133 -4.654 1.00 0.00 O ATOM 91 CB CYS A 7 -5.022 6.336 -3.475 1.00 0.00 C ATOM 92 SG CYS A 7 -5.695 5.419 -4.881 1.00 0.00 S ATOM 0 H CYS A 7 -2.908 5.456 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.387 6.607 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.952 5.685 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.691 7.154 -3.208 1.00 0.00 H new ATOM 97 N THR A 8 -3.867 8.901 -2.502 1.00 0.00 N ATOM 98 CA THR A 8 -3.889 10.375 -2.290 1.00 0.00 C ATOM 99 C THR A 8 -2.456 10.877 -2.101 1.00 0.00 C ATOM 100 O THR A 8 -1.890 10.771 -1.032 1.00 0.00 O ATOM 101 CB THR A 8 -4.715 10.700 -1.045 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.955 10.402 0.118 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.997 9.865 -1.049 1.00 0.00 C ATOM 0 H THR A 8 -4.026 8.341 -1.664 1.00 0.00 H new ATOM 0 HA THR A 8 -4.336 10.864 -3.156 1.00 0.00 H new ATOM 0 HB THR A 8 -4.974 11.759 -1.047 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.755 9.443 0.141 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.585 10.097 -0.161 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.579 10.097 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.741 8.805 -1.048 1.00 0.00 H new ATOM 111 N SER A 9 -1.867 11.415 -3.137 1.00 0.00 N ATOM 112 CA SER A 9 -0.466 11.920 -3.038 1.00 0.00 C ATOM 113 C SER A 9 0.503 10.746 -3.208 1.00 0.00 C ATOM 114 O SER A 9 0.238 9.819 -3.947 1.00 0.00 O ATOM 115 CB SER A 9 -0.246 12.590 -1.678 1.00 0.00 C ATOM 116 OG SER A 9 0.253 11.635 -0.751 1.00 0.00 O ATOM 0 H SER A 9 -2.300 11.527 -4.054 1.00 0.00 H new ATOM 0 HA SER A 9 -0.287 12.656 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.457 13.417 -1.778 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.183 13.011 -1.313 1.00 0.00 H new ATOM 0 HG SER A 9 -0.346 10.860 -0.726 1.00 0.00 H new ATOM 122 N ILE A 10 1.623 10.773 -2.538 1.00 0.00 N ATOM 123 CA ILE A 10 2.597 9.654 -2.677 1.00 0.00 C ATOM 124 C ILE A 10 2.928 9.081 -1.297 1.00 0.00 C ATOM 125 O ILE A 10 3.067 9.805 -0.332 1.00 0.00 O ATOM 126 CB ILE A 10 3.876 10.174 -3.332 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.394 11.381 -2.547 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.578 10.592 -4.772 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.675 11.904 -3.198 1.00 0.00 C ATOM 0 H ILE A 10 1.905 11.519 -1.902 1.00 0.00 H new ATOM 0 HA ILE A 10 2.160 8.870 -3.296 1.00 0.00 H new ATOM 0 HB ILE A 10 4.631 9.388 -3.332 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.638 12.166 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.589 11.098 -1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.490 10.963 -5.239 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.207 9.733 -5.331 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.824 11.379 -4.774 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.043 12.764 -2.638 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.431 11.119 -3.196 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.465 12.203 -4.225 1.00 0.00 H new ATOM 141 N CYS A 11 3.059 7.786 -1.199 1.00 0.00 N ATOM 142 CA CYS A 11 3.386 7.168 0.117 1.00 0.00 C ATOM 143 C CYS A 11 4.773 6.524 0.042 1.00 0.00 C ATOM 144 O CYS A 11 5.631 6.967 -0.694 1.00 0.00 O ATOM 145 CB CYS A 11 2.337 6.105 0.456 1.00 0.00 C ATOM 146 SG CYS A 11 2.406 4.774 -0.767 1.00 0.00 S ATOM 0 H CYS A 11 2.954 7.130 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 11 3.384 7.933 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.518 5.706 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.343 6.551 0.467 1.00 0.00 H new ATOM 151 N SER A 12 5.006 5.487 0.801 1.00 0.00 N ATOM 152 CA SER A 12 6.343 4.829 0.767 1.00 0.00 C ATOM 153 C SER A 12 6.179 3.322 0.549 1.00 0.00 C ATOM 154 O SER A 12 5.301 2.693 1.107 1.00 0.00 O ATOM 155 CB SER A 12 7.063 5.075 2.094 1.00 0.00 C ATOM 156 OG SER A 12 6.590 4.148 3.063 1.00 0.00 O ATOM 0 H SER A 12 4.331 5.069 1.441 1.00 0.00 H new ATOM 0 HA SER A 12 6.927 5.247 -0.053 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.139 4.965 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.886 6.096 2.433 1.00 0.00 H new ATOM 0 HG SER A 12 7.050 4.301 3.914 1.00 0.00 H new ATOM 162 N LEU A 13 7.025 2.739 -0.258 1.00 0.00 N ATOM 163 CA LEU A 13 6.938 1.279 -0.518 1.00 0.00 C ATOM 164 C LEU A 13 6.798 0.527 0.807 1.00 0.00 C ATOM 165 O LEU A 13 6.018 -0.396 0.930 1.00 0.00 O ATOM 166 CB LEU A 13 8.214 0.823 -1.226 1.00 0.00 C ATOM 167 CG LEU A 13 7.930 0.590 -2.710 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.983 -0.601 -2.864 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.279 1.840 -3.304 1.00 0.00 C ATOM 0 H LEU A 13 7.778 3.219 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 13 6.070 1.070 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.994 1.576 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.586 -0.094 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 13 8.863 0.383 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.779 -0.769 -3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.446 -1.491 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.049 -0.393 -2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.076 1.676 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.344 2.046 -2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.953 2.690 -3.191 1.00 0.00 H new ATOM 181 N TYR A 14 7.554 0.911 1.797 1.00 0.00 N ATOM 182 CA TYR A 14 7.473 0.218 3.107 1.00 0.00 C ATOM 183 C TYR A 14 6.027 0.218 3.596 1.00 0.00 C ATOM 184 O TYR A 14 5.589 -0.684 4.282 1.00 0.00 O ATOM 185 CB TYR A 14 8.357 0.942 4.123 1.00 0.00 C ATOM 186 CG TYR A 14 8.984 -0.067 5.054 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.295 -0.487 6.201 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.256 -0.584 4.773 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.878 -1.422 7.065 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.838 -1.521 5.636 1.00 0.00 C ATOM 191 CZ TYR A 14 10.150 -1.940 6.783 1.00 0.00 C ATOM 192 OH TYR A 14 10.724 -2.862 7.634 1.00 0.00 O ATOM 0 H TYR A 14 8.226 1.677 1.753 1.00 0.00 H new ATOM 0 HA TYR A 14 7.817 -0.810 2.995 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.133 1.508 3.608 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.764 1.658 4.692 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.315 -0.089 6.418 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.788 -0.260 3.891 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.348 -1.744 7.949 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.817 -1.921 5.418 1.00 0.00 H new ATOM 0 HH TYR A 14 11.605 -3.119 7.291 1.00 0.00 H new ATOM 202 N GLN A 15 5.282 1.223 3.242 1.00 0.00 N ATOM 203 CA GLN A 15 3.864 1.288 3.681 1.00 0.00 C ATOM 204 C GLN A 15 3.054 0.242 2.920 1.00 0.00 C ATOM 205 O GLN A 15 2.427 -0.617 3.508 1.00 0.00 O ATOM 206 CB GLN A 15 3.305 2.679 3.388 1.00 0.00 C ATOM 207 CG GLN A 15 3.398 3.546 4.645 1.00 0.00 C ATOM 208 CD GLN A 15 2.017 4.118 4.974 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.223 4.364 4.088 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.696 4.339 6.219 1.00 0.00 N ATOM 0 H GLN A 15 5.594 2.005 2.666 1.00 0.00 H new ATOM 0 HA GLN A 15 3.801 1.091 4.751 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.862 3.141 2.573 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.268 2.604 3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.767 2.953 5.482 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.111 4.356 4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.363 4.132 6.962 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.778 4.719 6.449 1.00 0.00 H new ATOM 219 N LEU A 16 3.062 0.302 1.616 1.00 0.00 N ATOM 220 CA LEU A 16 2.286 -0.706 0.834 1.00 0.00 C ATOM 221 C LEU A 16 2.845 -2.100 1.120 1.00 0.00 C ATOM 222 O LEU A 16 2.236 -3.100 0.796 1.00 0.00 O ATOM 223 CB LEU A 16 2.367 -0.427 -0.674 1.00 0.00 C ATOM 224 CG LEU A 16 3.648 0.325 -1.025 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.178 -0.188 -2.363 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.339 1.818 -1.143 1.00 0.00 C ATOM 0 H LEU A 16 3.565 0.996 1.063 1.00 0.00 H new ATOM 0 HA LEU A 16 1.241 -0.645 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.332 -1.368 -1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.501 0.157 -0.986 1.00 0.00 H new ATOM 0 HG LEU A 16 4.395 0.166 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.093 0.345 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.389 -1.255 -2.286 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.431 -0.021 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.251 2.360 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.597 1.975 -1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.948 2.185 -0.194 1.00 0.00 H new ATOM 238 N GLU A 17 3.995 -2.178 1.733 1.00 0.00 N ATOM 239 CA GLU A 17 4.579 -3.512 2.044 1.00 0.00 C ATOM 240 C GLU A 17 3.681 -4.227 3.054 1.00 0.00 C ATOM 241 O GLU A 17 3.843 -5.401 3.324 1.00 0.00 O ATOM 242 CB GLU A 17 5.974 -3.331 2.646 1.00 0.00 C ATOM 243 CG GLU A 17 7.031 -3.510 1.556 1.00 0.00 C ATOM 244 CD GLU A 17 7.245 -5.002 1.290 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.407 -5.738 2.250 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.244 -5.382 0.131 1.00 0.00 O ATOM 0 H GLU A 17 4.553 -1.378 2.031 1.00 0.00 H new ATOM 0 HA GLU A 17 4.652 -4.103 1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.062 -2.341 3.093 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.134 -4.056 3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.714 -3.009 0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.968 -3.047 1.864 1.00 0.00 H new ATOM 253 N ASN A 18 2.737 -3.525 3.621 1.00 0.00 N ATOM 254 CA ASN A 18 1.835 -4.159 4.620 1.00 0.00 C ATOM 255 C ASN A 18 0.461 -4.405 3.989 1.00 0.00 C ATOM 256 O ASN A 18 -0.367 -5.106 4.537 1.00 0.00 O ATOM 257 CB ASN A 18 1.686 -3.225 5.822 1.00 0.00 C ATOM 258 CG ASN A 18 1.717 -4.044 7.113 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.209 -5.147 7.160 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.301 -3.549 8.169 1.00 0.00 N ATOM 0 H ASN A 18 2.553 -2.539 3.434 1.00 0.00 H new ATOM 0 HA ASN A 18 2.257 -5.111 4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.491 -2.490 5.826 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.749 -2.672 5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.331 -4.088 9.035 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.727 -2.623 8.129 1.00 0.00 H new ATOM 267 N TYR A 19 0.211 -3.835 2.840 1.00 0.00 N ATOM 268 CA TYR A 19 -1.110 -4.037 2.179 1.00 0.00 C ATOM 269 C TYR A 19 -1.343 -5.530 1.947 1.00 0.00 C ATOM 270 O TYR A 19 -2.465 -5.992 1.883 1.00 0.00 O ATOM 271 CB TYR A 19 -1.129 -3.304 0.833 1.00 0.00 C ATOM 272 CG TYR A 19 -0.893 -1.822 1.038 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.772 -1.291 2.332 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.795 -0.975 -0.074 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.555 0.081 2.511 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.577 0.398 0.104 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.456 0.925 1.397 1.00 0.00 C ATOM 278 OH TYR A 19 -0.243 2.277 1.574 1.00 0.00 O ATOM 0 H TYR A 19 0.864 -3.239 2.332 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.898 -3.641 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.361 -3.714 0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.088 -3.462 0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.846 -1.942 3.191 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.888 -1.381 -1.070 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.464 0.488 3.507 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.502 1.049 -0.754 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.344 2.739 0.716 1.00 0.00 H new ATOM 288 N CYS A 20 -0.291 -6.283 1.815 1.00 0.00 N ATOM 289 CA CYS A 20 -0.440 -7.744 1.583 1.00 0.00 C ATOM 290 C CYS A 20 -1.459 -8.320 2.567 1.00 0.00 C ATOM 291 O CYS A 20 -1.443 -8.013 3.743 1.00 0.00 O ATOM 292 CB CYS A 20 0.911 -8.431 1.784 1.00 0.00 C ATOM 293 SG CYS A 20 1.778 -8.532 0.198 1.00 0.00 S ATOM 0 H CYS A 20 0.671 -5.948 1.858 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.787 -7.915 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.511 -7.874 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.766 -9.430 2.195 1.00 0.00 H new ATOM 400 N LEU B 6 0.077 8.230 -6.967 1.00 0.00 N ATOM 401 CA LEU B 6 -0.482 6.853 -7.014 1.00 0.00 C ATOM 402 C LEU B 6 -1.958 6.912 -7.415 1.00 0.00 C ATOM 403 O LEU B 6 -2.430 7.904 -7.933 1.00 0.00 O ATOM 404 CB LEU B 6 -0.335 6.201 -5.638 1.00 0.00 C ATOM 405 CG LEU B 6 0.994 5.446 -5.558 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.163 4.541 -6.780 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.144 6.450 -5.498 1.00 0.00 C ATOM 0 HA LEU B 6 0.060 6.260 -7.751 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.378 6.962 -4.859 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.164 5.516 -5.460 1.00 0.00 H new ATOM 0 HG LEU B 6 1.000 4.828 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.112 4.010 -6.711 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.346 3.821 -6.815 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.152 5.147 -7.686 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.092 5.915 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.132 7.071 -6.393 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.030 7.081 -4.617 1.00 0.00 H new ATOM 419 N CYS B 7 -2.689 5.854 -7.194 1.00 0.00 N ATOM 420 CA CYS B 7 -4.127 5.846 -7.576 1.00 0.00 C ATOM 421 C CYS B 7 -4.230 5.657 -9.088 1.00 0.00 C ATOM 422 O CYS B 7 -5.063 6.248 -9.745 1.00 0.00 O ATOM 423 CB CYS B 7 -4.777 7.175 -7.179 1.00 0.00 C ATOM 424 SG CYS B 7 -6.259 6.855 -6.187 1.00 0.00 S ATOM 0 H CYS B 7 -2.350 4.993 -6.764 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.641 5.034 -7.062 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.071 7.781 -6.611 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.040 7.743 -8.071 1.00 0.00 H new ATOM 429 N SER B 8 -3.378 4.840 -9.643 1.00 0.00 N ATOM 430 CA SER B 8 -3.410 4.614 -11.114 1.00 0.00 C ATOM 431 C SER B 8 -2.700 3.298 -11.444 1.00 0.00 C ATOM 432 O SER B 8 -2.469 2.470 -10.582 1.00 0.00 O ATOM 433 CB SER B 8 -2.690 5.768 -11.810 1.00 0.00 C ATOM 434 OG SER B 8 -3.239 5.950 -13.109 1.00 0.00 O ATOM 0 H SER B 8 -2.660 4.319 -9.140 1.00 0.00 H new ATOM 0 HA SER B 8 -4.443 4.562 -11.457 1.00 0.00 H new ATOM 0 HB2 SER B 8 -2.796 6.683 -11.227 1.00 0.00 H new ATOM 0 HB3 SER B 8 -1.623 5.557 -11.880 1.00 0.00 H new ATOM 0 HG SER B 8 -2.780 6.691 -13.557 1.00 0.00 H new ATOM 440 N SER B 9 -2.346 3.103 -12.686 1.00 0.00 N ATOM 441 CA SER B 9 -1.647 1.845 -13.069 1.00 0.00 C ATOM 442 C SER B 9 -0.425 1.666 -12.172 1.00 0.00 C ATOM 443 O SER B 9 0.080 0.574 -11.998 1.00 0.00 O ATOM 444 CB SER B 9 -1.203 1.929 -14.529 1.00 0.00 C ATOM 445 OG SER B 9 -1.843 3.036 -15.152 1.00 0.00 O ATOM 0 H SER B 9 -2.511 3.759 -13.449 1.00 0.00 H new ATOM 0 HA SER B 9 -2.321 0.997 -12.949 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.120 2.041 -14.586 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.456 1.007 -15.052 1.00 0.00 H new ATOM 0 HG SER B 9 -1.559 3.094 -16.088 1.00 0.00 H new ATOM 451 N ASP B 10 0.051 2.733 -11.597 1.00 0.00 N ATOM 452 CA ASP B 10 1.238 2.635 -10.705 1.00 0.00 C ATOM 453 C ASP B 10 0.827 1.956 -9.398 1.00 0.00 C ATOM 454 O ASP B 10 1.420 0.982 -8.981 1.00 0.00 O ATOM 455 CB ASP B 10 1.769 4.038 -10.406 1.00 0.00 C ATOM 456 CG ASP B 10 2.129 4.737 -11.718 1.00 0.00 C ATOM 457 OD1 ASP B 10 2.314 4.044 -12.705 1.00 0.00 O ATOM 458 OD2 ASP B 10 2.215 5.955 -11.713 1.00 0.00 O ATOM 0 H ASP B 10 -0.332 3.672 -11.707 1.00 0.00 H new ATOM 0 HA ASP B 10 2.018 2.051 -11.194 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.018 4.616 -9.868 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.646 3.977 -9.761 1.00 0.00 H new ATOM 463 N LEU B 11 -0.189 2.459 -8.751 1.00 0.00 N ATOM 464 CA LEU B 11 -0.640 1.836 -7.475 1.00 0.00 C ATOM 465 C LEU B 11 -0.695 0.322 -7.652 1.00 0.00 C ATOM 466 O LEU B 11 0.096 -0.405 -7.083 1.00 0.00 O ATOM 467 CB LEU B 11 -2.027 2.366 -7.111 1.00 0.00 C ATOM 468 CG LEU B 11 -2.220 2.356 -5.589 1.00 0.00 C ATOM 469 CD1 LEU B 11 -2.504 0.933 -5.123 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.962 2.869 -4.884 1.00 0.00 C ATOM 0 H LEU B 11 -0.725 3.273 -9.051 1.00 0.00 H new ATOM 0 HA LEU B 11 0.058 2.084 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.148 3.380 -7.493 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.794 1.753 -7.585 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.058 3.007 -5.341 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.641 0.925 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.409 0.566 -5.606 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.665 0.289 -5.387 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.118 2.855 -3.805 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.117 2.229 -5.137 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.754 3.889 -5.207 1.00 0.00 H new ATOM 482 N VAL B 12 -1.612 -0.164 -8.441 1.00 0.00 N ATOM 483 CA VAL B 12 -1.690 -1.628 -8.646 1.00 0.00 C ATOM 484 C VAL B 12 -0.296 -2.145 -8.987 1.00 0.00 C ATOM 485 O VAL B 12 0.086 -3.237 -8.615 1.00 0.00 O ATOM 486 CB VAL B 12 -2.658 -1.954 -9.788 1.00 0.00 C ATOM 487 CG1 VAL B 12 -4.046 -2.245 -9.215 1.00 0.00 C ATOM 488 CG2 VAL B 12 -2.749 -0.776 -10.761 1.00 0.00 C ATOM 0 H VAL B 12 -2.304 0.388 -8.947 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.056 -2.106 -7.738 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.288 -2.829 -10.323 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.734 -2.477 -10.028 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.988 -3.095 -8.535 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.406 -1.371 -8.673 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.440 -1.022 -11.567 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.109 0.106 -10.232 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.763 -0.572 -11.178 1.00 0.00 H new ATOM 498 N GLU B 13 0.472 -1.353 -9.681 1.00 0.00 N ATOM 499 CA GLU B 13 1.851 -1.772 -10.042 1.00 0.00 C ATOM 500 C GLU B 13 2.689 -1.859 -8.769 1.00 0.00 C ATOM 501 O GLU B 13 3.333 -2.854 -8.504 1.00 0.00 O ATOM 502 CB GLU B 13 2.464 -0.742 -10.991 1.00 0.00 C ATOM 503 CG GLU B 13 2.402 -1.270 -12.425 1.00 0.00 C ATOM 504 CD GLU B 13 3.799 -1.708 -12.868 1.00 0.00 C ATOM 505 OE1 GLU B 13 4.196 -2.804 -12.505 1.00 0.00 O ATOM 506 OE2 GLU B 13 4.448 -0.943 -13.561 1.00 0.00 O ATOM 0 H GLU B 13 0.200 -0.428 -10.015 1.00 0.00 H new ATOM 0 HA GLU B 13 1.827 -2.744 -10.535 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.926 0.203 -10.916 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.498 -0.543 -10.710 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.710 -2.110 -12.485 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.023 -0.496 -13.093 1.00 0.00 H new ATOM 513 N ALA B 14 2.677 -0.831 -7.968 1.00 0.00 N ATOM 514 CA ALA B 14 3.456 -0.876 -6.711 1.00 0.00 C ATOM 515 C ALA B 14 3.167 -2.203 -6.023 1.00 0.00 C ATOM 516 O ALA B 14 3.984 -3.102 -6.002 1.00 0.00 O ATOM 517 CB ALA B 14 3.028 0.279 -5.807 1.00 0.00 C ATOM 0 H ALA B 14 2.162 0.034 -8.133 1.00 0.00 H new ATOM 0 HA ALA B 14 4.522 -0.785 -6.919 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.601 0.247 -4.880 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.211 1.226 -6.315 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.966 0.189 -5.580 1.00 0.00 H new ATOM 523 N LEU B 15 1.999 -2.330 -5.471 1.00 0.00 N ATOM 524 CA LEU B 15 1.631 -3.598 -4.790 1.00 0.00 C ATOM 525 C LEU B 15 2.026 -4.788 -5.661 1.00 0.00 C ATOM 526 O LEU B 15 2.525 -5.785 -5.178 1.00 0.00 O ATOM 527 CB LEU B 15 0.122 -3.636 -4.542 1.00 0.00 C ATOM 528 CG LEU B 15 -0.331 -2.390 -3.773 1.00 0.00 C ATOM 529 CD1 LEU B 15 -1.620 -2.718 -3.025 1.00 0.00 C ATOM 530 CD2 LEU B 15 0.738 -1.965 -2.759 1.00 0.00 C ATOM 0 H LEU B 15 1.279 -1.608 -5.461 1.00 0.00 H new ATOM 0 HA LEU B 15 2.158 -3.652 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.407 -3.695 -5.493 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.137 -4.532 -3.978 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.492 -1.575 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.954 -1.839 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.390 -3.013 -3.738 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.438 -3.537 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.399 -1.079 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.909 -2.775 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.667 -1.739 -3.283 1.00 0.00 H new ATOM 542 N TYR B 16 1.806 -4.693 -6.940 1.00 0.00 N ATOM 543 CA TYR B 16 2.171 -5.824 -7.840 1.00 0.00 C ATOM 544 C TYR B 16 3.614 -6.229 -7.553 1.00 0.00 C ATOM 545 O TYR B 16 4.024 -7.345 -7.806 1.00 0.00 O ATOM 546 CB TYR B 16 2.036 -5.395 -9.304 1.00 0.00 C ATOM 547 CG TYR B 16 0.665 -5.765 -9.821 1.00 0.00 C ATOM 548 CD1 TYR B 16 0.119 -7.022 -9.524 1.00 0.00 C ATOM 549 CD2 TYR B 16 -0.059 -4.852 -10.598 1.00 0.00 C ATOM 550 CE1 TYR B 16 -1.153 -7.363 -10.005 1.00 0.00 C ATOM 551 CE2 TYR B 16 -1.330 -5.194 -11.079 1.00 0.00 C ATOM 552 CZ TYR B 16 -1.877 -6.449 -10.782 1.00 0.00 C ATOM 553 OH TYR B 16 -3.129 -6.785 -11.255 1.00 0.00 O ATOM 0 H TYR B 16 1.390 -3.884 -7.402 1.00 0.00 H new ATOM 0 HA TYR B 16 1.503 -6.667 -7.661 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.190 -4.320 -9.393 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.805 -5.879 -9.907 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.678 -7.726 -8.926 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.362 -3.884 -10.827 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.575 -8.331 -9.777 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.888 -4.490 -11.679 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.493 -6.039 -11.775 1.00 0.00 H new ATOM 563 N LEU B 17 4.383 -5.326 -7.016 1.00 0.00 N ATOM 564 CA LEU B 17 5.800 -5.642 -6.695 1.00 0.00 C ATOM 565 C LEU B 17 5.882 -6.174 -5.268 1.00 0.00 C ATOM 566 O LEU B 17 6.128 -7.342 -5.038 1.00 0.00 O ATOM 567 CB LEU B 17 6.639 -4.369 -6.814 1.00 0.00 C ATOM 568 CG LEU B 17 7.349 -4.348 -8.168 1.00 0.00 C ATOM 569 CD1 LEU B 17 8.178 -5.623 -8.334 1.00 0.00 C ATOM 570 CD2 LEU B 17 6.306 -4.269 -9.285 1.00 0.00 C ATOM 0 H LEU B 17 4.089 -4.377 -6.784 1.00 0.00 H new ATOM 0 HA LEU B 17 6.178 -6.393 -7.388 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.002 -3.491 -6.712 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.371 -4.327 -6.007 1.00 0.00 H new ATOM 0 HG LEU B 17 8.007 -3.481 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.683 -5.606 -9.300 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.920 -5.681 -7.538 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.523 -6.492 -8.283 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.809 -4.254 -10.252 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.649 -5.137 -9.231 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.716 -3.360 -9.168 1.00 0.00 H new ATOM 582 N VAL B 18 5.678 -5.321 -4.310 1.00 0.00 N ATOM 583 CA VAL B 18 5.740 -5.759 -2.894 1.00 0.00 C ATOM 584 C VAL B 18 4.820 -6.965 -2.690 1.00 0.00 C ATOM 585 O VAL B 18 5.247 -8.010 -2.240 1.00 0.00 O ATOM 586 CB VAL B 18 5.312 -4.610 -1.979 1.00 0.00 C ATOM 587 CG1 VAL B 18 6.407 -3.542 -1.966 1.00 0.00 C ATOM 588 CG2 VAL B 18 4.013 -3.993 -2.498 1.00 0.00 C ATOM 0 H VAL B 18 5.469 -4.332 -4.448 1.00 0.00 H new ATOM 0 HA VAL B 18 6.762 -6.045 -2.647 1.00 0.00 H new ATOM 0 HB VAL B 18 5.153 -4.991 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.107 -2.721 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.335 -3.977 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.560 -3.166 -2.977 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.712 -3.175 -1.843 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.169 -3.612 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.231 -4.752 -2.514 1.00 0.00 H new ATOM 598 N CYS B 19 3.560 -6.841 -3.021 1.00 0.00 N ATOM 599 CA CYS B 19 2.635 -7.996 -2.844 1.00 0.00 C ATOM 600 C CYS B 19 2.648 -8.853 -4.112 1.00 0.00 C ATOM 601 O CYS B 19 3.208 -9.932 -4.136 1.00 0.00 O ATOM 602 CB CYS B 19 1.217 -7.484 -2.586 1.00 0.00 C ATOM 603 SG CYS B 19 1.072 -6.961 -0.859 1.00 0.00 S ATOM 0 H CYS B 19 3.136 -5.996 -3.403 1.00 0.00 H new ATOM 0 HA CYS B 19 2.960 -8.596 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.993 -6.649 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.491 -8.267 -2.803 1.00 0.00 H new ATOM 608 N GLY B 20 2.045 -8.380 -5.167 1.00 0.00 N ATOM 609 CA GLY B 20 2.031 -9.163 -6.436 1.00 0.00 C ATOM 610 C GLY B 20 0.993 -10.284 -6.353 1.00 0.00 C ATOM 611 O GLY B 20 -0.188 -10.043 -6.195 1.00 0.00 O ATOM 0 H GLY B 20 1.560 -7.483 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.801 -8.506 -7.275 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.019 -9.585 -6.623 1.00 0.00 H new ATOM 615 N GLU B 21 1.428 -11.511 -6.467 1.00 0.00 N ATOM 616 CA GLU B 21 0.475 -12.655 -6.406 1.00 0.00 C ATOM 617 C GLU B 21 -0.180 -12.703 -5.028 1.00 0.00 C ATOM 618 O GLU B 21 -1.190 -13.350 -4.832 1.00 0.00 O ATOM 619 CB GLU B 21 1.230 -13.962 -6.656 1.00 0.00 C ATOM 620 CG GLU B 21 2.091 -13.823 -7.913 1.00 0.00 C ATOM 621 CD GLU B 21 2.078 -15.141 -8.689 1.00 0.00 C ATOM 622 OE1 GLU B 21 1.132 -15.362 -9.428 1.00 0.00 O ATOM 623 OE2 GLU B 21 3.014 -15.908 -8.531 1.00 0.00 O ATOM 0 H GLU B 21 2.406 -11.770 -6.600 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.293 -12.526 -7.168 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.857 -14.202 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.525 -14.785 -6.775 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.711 -13.016 -8.540 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.113 -13.560 -7.639 1.00 0.00 H new ATOM 630 N ARG B 22 0.382 -12.022 -4.071 1.00 0.00 N ATOM 631 CA ARG B 22 -0.218 -12.028 -2.708 1.00 0.00 C ATOM 632 C ARG B 22 -1.674 -11.590 -2.817 1.00 0.00 C ATOM 633 O ARG B 22 -2.496 -11.894 -1.976 1.00 0.00 O ATOM 634 CB ARG B 22 0.534 -11.053 -1.802 1.00 0.00 C ATOM 635 CG ARG B 22 2.032 -11.358 -1.842 1.00 0.00 C ATOM 636 CD ARG B 22 2.314 -12.644 -1.065 1.00 0.00 C ATOM 637 NE ARG B 22 1.733 -12.538 0.304 1.00 0.00 N ATOM 638 CZ ARG B 22 1.682 -13.589 1.078 1.00 0.00 C ATOM 639 NH1 ARG B 22 2.173 -14.729 0.672 1.00 0.00 N ATOM 640 NH2 ARG B 22 1.139 -13.499 2.261 1.00 0.00 N ATOM 0 H ARG B 22 1.229 -11.462 -4.172 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.153 -13.030 -2.283 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.354 -10.028 -2.126 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.164 -11.134 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.364 -11.465 -2.875 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.594 -10.530 -1.410 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.885 -13.499 -1.588 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.389 -12.815 -1.003 1.00 0.00 H new ATOM 0 HE ARG B 22 1.375 -11.643 0.637 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.598 -14.801 -0.252 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.131 -15.547 1.279 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.755 -12.609 2.580 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.098 -14.318 2.867 1.00 0.00 H new ATOM 654 N GLY B 23 -1.990 -10.872 -3.855 1.00 0.00 N ATOM 655 CA GLY B 23 -3.392 -10.399 -4.038 1.00 0.00 C ATOM 656 C GLY B 23 -3.683 -9.271 -3.048 1.00 0.00 C ATOM 657 O GLY B 23 -4.401 -9.448 -2.083 1.00 0.00 O ATOM 0 H GLY B 23 -1.338 -10.590 -4.587 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.538 -10.047 -5.059 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.088 -11.223 -3.882 1.00 0.00 H new ATOM 661 N PHE B 24 -3.128 -8.113 -3.276 1.00 0.00 N ATOM 662 CA PHE B 24 -3.366 -6.972 -2.347 1.00 0.00 C ATOM 663 C PHE B 24 -4.841 -6.562 -2.404 1.00 0.00 C ATOM 664 O PHE B 24 -5.462 -6.587 -3.446 1.00 0.00 O ATOM 665 CB PHE B 24 -2.489 -5.786 -2.757 1.00 0.00 C ATOM 666 CG PHE B 24 -2.471 -5.659 -4.266 1.00 0.00 C ATOM 667 CD1 PHE B 24 -3.517 -4.999 -4.925 1.00 0.00 C ATOM 668 CD2 PHE B 24 -1.407 -6.196 -5.003 1.00 0.00 C ATOM 669 CE1 PHE B 24 -3.500 -4.878 -6.321 1.00 0.00 C ATOM 670 CE2 PHE B 24 -1.391 -6.075 -6.400 1.00 0.00 C ATOM 671 CZ PHE B 24 -2.437 -5.415 -7.059 1.00 0.00 C ATOM 0 H PHE B 24 -2.518 -7.907 -4.067 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.114 -7.275 -1.331 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.871 -4.868 -2.310 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.475 -5.925 -2.382 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.336 -4.584 -4.357 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.600 -6.703 -4.495 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.307 -4.370 -6.828 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.572 -6.491 -6.968 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.424 -5.320 -8.135 1.00 0.00 H new ATOM 681 N PHE B 25 -5.405 -6.183 -1.287 1.00 0.00 N ATOM 682 CA PHE B 25 -6.835 -5.770 -1.276 1.00 0.00 C ATOM 683 C PHE B 25 -6.956 -4.330 -1.776 1.00 0.00 C ATOM 684 O PHE B 25 -7.563 -3.488 -1.147 1.00 0.00 O ATOM 685 CB PHE B 25 -7.389 -5.877 0.148 1.00 0.00 C ATOM 686 CG PHE B 25 -6.646 -4.935 1.071 1.00 0.00 C ATOM 687 CD1 PHE B 25 -5.428 -5.328 1.642 1.00 0.00 C ATOM 688 CD2 PHE B 25 -7.182 -3.674 1.364 1.00 0.00 C ATOM 689 CE1 PHE B 25 -4.744 -4.459 2.502 1.00 0.00 C ATOM 690 CE2 PHE B 25 -6.498 -2.804 2.223 1.00 0.00 C ATOM 691 CZ PHE B 25 -5.280 -3.197 2.793 1.00 0.00 C ATOM 0 H PHE B 25 -4.935 -6.142 -0.383 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.408 -6.425 -1.932 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.452 -5.637 0.151 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.292 -6.901 0.508 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.016 -6.301 1.419 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.123 -3.373 0.927 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -3.804 -4.761 2.940 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.909 -1.831 2.446 1.00 0.00 H new ATOM 0 HZ PHE B 25 -4.754 -2.527 3.457 1.00 0.00 H new ATOM 701 N TYR B 26 -6.386 -4.045 -2.911 1.00 0.00 N ATOM 702 CA TYR B 26 -6.463 -2.664 -3.466 1.00 0.00 C ATOM 703 C TYR B 26 -7.815 -2.471 -4.163 1.00 0.00 C ATOM 704 O TYR B 26 -7.887 -1.994 -5.278 1.00 0.00 O ATOM 705 CB TYR B 26 -5.329 -2.470 -4.476 1.00 0.00 C ATOM 706 CG TYR B 26 -5.476 -1.136 -5.169 1.00 0.00 C ATOM 707 CD1 TYR B 26 -5.765 0.017 -4.426 1.00 0.00 C ATOM 708 CD2 TYR B 26 -5.318 -1.052 -6.559 1.00 0.00 C ATOM 709 CE1 TYR B 26 -5.895 1.253 -5.074 1.00 0.00 C ATOM 710 CE2 TYR B 26 -5.450 0.183 -7.207 1.00 0.00 C ATOM 711 CZ TYR B 26 -5.738 1.336 -6.465 1.00 0.00 C ATOM 712 OH TYR B 26 -5.866 2.552 -7.102 1.00 0.00 O ATOM 0 H TYR B 26 -5.867 -4.712 -3.482 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.366 -1.934 -2.662 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.366 -2.521 -3.968 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.344 -3.275 -5.211 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.887 -0.047 -3.355 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.094 -1.940 -7.131 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.116 2.142 -4.502 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.330 0.246 -8.278 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.811 3.274 -6.442 1.00 0.00 H new